N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide

C26H31F2N5O7 — CID 66891635

About N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide

N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide (PubChem CID 66891635) has the molecular formula C26H31F2N5O7 and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide
• PubChem CID: 66891635
• Molecular Formula: C26H31F2N5O7
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide
• SMILES: CCOc1ccc(F)c(Oc2cnn(C(CC3CCOCC3)C(=O)Nc3ccn(CC(O)CO)n3)c(=O)c2)c1F
• InChI: InChI=1S/C26H31F2N5O7/c1-2-39-21-4-3-19(27)25(24(21)28)40-18-12-23(36)33(29-13-18)20(11-16-6-9-38-10-7-16)26(37)30-22-5-8-32(31-22)14-17(35)15-34/h3-5,8,12-13,16-17,20,34-35H,2,6-7,9-11,14-15H2,1H3,(H,30,31,37)
• InChIKey: WVWCDFZYCHIQDU-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 149.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide?

The IUPAC name of N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide (CID 66891635) is N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide.

What is the SMILES notation for N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide?

The canonical SMILES for N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide is CCOc1ccc(F)c(Oc2cnn(C(CC3CCOCC3)C(=O)Nc3ccn(CC(O)CO)n3)c(=O)c2)c1F.

What is the InChIKey of N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide?

The InChIKey is WVWCDFZYCHIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O7/c1-2-39-21-4-3-19(27)25(24(21)28)40-18-12-23(36)33(29-13-18)20(11-16-6-9-38-10-7-16)26(37)30-22-5-8-32(31-22)14-17(35)15-34/h3-5,8,12-13,16-17,20,34-35H,2,6-7,9-11,14-15H2,1H3,(H,30,31,37).

What are the key properties of N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide?

N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 563.56 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]-2-[4-(3-ethoxy-2,6-difluorophenoxy)-6-oxopyridazin-1-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 66891635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).